[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

C23H20N2O5 — CID 40584895

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O5/c1-15(23(27)24-13-16-6-10-20-21(12-16)29-14-28-20)30-22(26)11-9-18-8-7-17-4-2-3-5-19(17)25-18/h2-12,15H,13-14H2,1H3,(H,24,27)/b11-9+/t15-/m1/s1
InChIKeyGWJFWNJYGSWMGP-SLZMIMFISA-N
MW404.42 g/mol
LogP3.22
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 40584895) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID40584895
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O5/c1-15(23(27)24-13-16-6-10-20-21(12-16)29-14-28-20)30-22(26)11-9-18-8-7-17-4-2-3-5-19(17)25-18/h2-12,15H,13-14H2,1H3,(H,24,27)/b11-9+/t15-/m1/s1
InChIKeyGWJFWNJYGSWMGP-SLZMIMFISA-N
XLogP3.22
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 4800655
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794119
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766091
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 40584895) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is GWJFWNJYGSWMGP-SLZMIMFISA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15(23(27)24-13-16-6-10-20-21(12-16)29-14-28-20)30-22(26)11-9-18-8-7-17-4-2-3-5-19(17)25-18/h2-12,15H,13-14H2,1H3,(H,24,27)/b11-9+/t15-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 40584895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).